3-(2-oxoimidazolidin-1-yl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 418174
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC2CN(CC2)CC=C)ccc1
• Canonical SMILES: C=CCN1CCC(C1)CNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C18H24N4O2/c1-2-8-21-9-6-14(13-21)12-20-17(23)15-4-3-5-16(11-15)22-10-7-19-18(22)24/h2-5,11,14H,1,6-10,12-13H2,(H,19,24)(H,20,23)
• InChIKey: CASYCBJGYXPTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxoimidazolidin-1-yl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-(2-oxoimidazolidin-1-yl)-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: N-[(1-allylpyrrolidin-3-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.593315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.334644
• LogD (pH = 7.4): -0.62633955
• Log P: 0.683589
• 摩尔折射率: 94.3484 cm^3
• 极化性: 35.577675 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.92
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6